Abstract

In this work, the effect of metal nanosurfaces including Au, Au/Ag, Ag, and Ag/Au on the strength of interaction and hydrogen bonds between two adenine (ADE) molecules has been investigated. The largest decrease of the interaction energy between two ADEs was seen for the ADE dimer deposited on the Ag nanosurface. The interaction energy between two ADEs deposited on the Au/Ag and Ag/Au nanosurfaces was slightly greater than those of the deposited ADE dimer one the pure Au and Ag nanosurfaces, respectively. To explore the net effect of nanosurface on the strength of hydrogen bonds between two ADEs, the change in the topological parameters at the critical points of two hydrogen bonds in the ADE dimer with the type of nanosurface was studied. The Ag sublayer decreased the strength of the hydrogen bond in the dimer on the Au/Ag nanosurface compared to the dimer on the Au nanosurface while the opposite trend was seen when the Au is used as sublayer in the Ag/Au nanosurface compared to Ag nanosurface. The angle between the planes of two ADEs in the dimer showed dependency on the type of nanosurface.

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